3-methylquinolin-1-ium-1-olate

• ChemBase ID: 89649
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: [n+]1(c2c(cc(c1)C)cccc2)[O-]
• Canonical SMILES: Cc1cc2ccccc2[n+](c1)[O-]
• InChI: InChI=1S/C10H9NO/c1-8-6-9-4-2-3-5-10(9)11(12)7-8/h2-7H,1H3
• InChIKey: CBGUMTBCWWMBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinolin-1-ium-1-olate
• IUPAC Traditional name: 3-methylquinolin-1-ium-1-olate
• Synonyms: 3-Methylquinoline N-oxide; 3-Methyl-1-azanaphthalene N-oxide; 3-Methylquinoline N-oxide; 3-甲基喹啉 N-氧化物

Database IDs

• CAS Number: 1873-55-8
• MDL Number: MFCD00082650
• Beilstein Number: 118125
• PubChem SID: 162076512
• PubChem CID: 7021466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.534831
• LogD (pH = 7.4): 1.5451691
• Log P: 1.5453027
• Molar Refractivity: 48.5823 cm^3
• Polarizability: 19.212038 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89°C; 88-89°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 97%